1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene

C12H15F — CID 123708062

IUPAC1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene
SMILESCc1ccccc1C=C(F)C(C)C
InChIInChI=1S/C12H15F/c1-9(2)12(13)8-11-7-5-4-6-10(11)3/h4-9H,1-3H3
InChIKeyFIBBHQFLLXUFDQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP3.96
Rot. Bonds2

About 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene

1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene (PubChem CID 123708062) has the molecular formula C12H15F and a molecular weight of 178.25 g/mol. Its IUPAC name is 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene
PubChem CID123708062
Molecular FormulaC12H15F
Molecular Weight178.25 g/mol
Exact Mass178.12
IUPAC Name1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene
SMILESCc1ccccc1C=C(F)C(C)C
InChIInChI=1S/C12H15F/c1-9(2)12(13)8-11-7-5-4-6-10(11)3/h4-9H,1-3H3
InChIKeyFIBBHQFLLXUFDQ-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene?
The IUPAC name of 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene (CID 123708062) is 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene.
What is the SMILES notation for 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene?
The canonical SMILES for 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene is Cc1ccccc1C=C(F)C(C)C.
What is the InChIKey of 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene?
The InChIKey is FIBBHQFLLXUFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F/c1-9(2)12(13)8-11-7-5-4-6-10(11)3/h4-9H,1-3H3.
What are the key properties of 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene?
1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene has a molecular weight of 178.25 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene is sourced from PubChem (CID 123708062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).